Converting Metallic Single-Walled Carbon Nanotubes into Semiconductors by Boron/Nitrogen Co-Doping

2008 ◽  
Vol 20 (19) ◽  
pp. 3615-3619 ◽  
Author(s):  
Zhi Xu ◽  
Wengang Lu ◽  
Wenlong Wang ◽  
Changzhi Gu ◽  
Kaihui Liu ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Walled Carbon Nanotubes ◽  
Boron Nitrogen

BORON/PHOSPHORUS CO-DOPING IN ZIGZAG SINGLE-WALLED CARBON NANOTUBES: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (15) ◽  
pp. 1350114
Author(s):  
FUSHENG LUO ◽  
QINGYI SHAO ◽  
LIXIA ZHANG ◽  
JUAN ZHANG ◽  
ZHONGLIANG PAN
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Function Theory ◽  
Energy Gap ◽  
Single Walled Carbon Nanotubes ◽  
Band Structures ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Walled Carbon Nanotubes ◽  
Formation Energies

By using the first-principles methods based on density function theory (DFT), the effects of boron(B)/phosphorus(P) pair co-doping on the electrical properties of zigzag single-walled carbon nanotubes (SWNTs) have been investigated. We calculated the formation energies and band structures of (6, 0) metallic and (8, 0) semiconducting SWNTs with different B/P co-doping sites and concentrations. The obtained formation energies suggest that the B/P co-doping configurations are energetically stable structures and the B and P tend to form a B–P bond. It shows that an energy gap is opened by B/P co-doping in (6, 0) metallic SWNTs and the metallic carbon nanotubes are converted into semiconductors. For the (8, 0) semiconducting SWNTs, B/P co-doping influences the band structure, but it does not change the attributes essentially and the SWNTs are still semiconducting. It was also found that the band structures depend on the doping concentration as well as the doping site of B/P pair.

THE EFFECTS OF CO-DOPING OF B AND N ON THE ELECTRONIC TRANSPORT OF SINGLE-WALLED CARBON NANOTUBES

2011 ◽  
Vol 25 (14) ◽  
pp. 1211-1218 ◽  
Author(s):  
JIANWEI WEI ◽  
HUI ZENG ◽  
LICHUN PU ◽  
JUNWU LIANG ◽  
HUIFANG HU ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Band Gap ◽  
Electronic Transport ◽  
Density Functional ◽  
Covalent Bond ◽  
Single Walled Carbon Nanotubes ◽  
First Principle Calculation ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Walled Carbon Nanotubes

Based on first-principle calculation, the geometry and electronic transport properties of the boron and nitrogen co-doping single-walled carbon nanotubes are investigated by using density functional theory combined with non-equilibrium Green's functions. The results show that the BN atoms energetically tend to form covalent bond of BN along axis in the nanotubes. In contrast to solely B or N doping, the co-doping do not generate accepter or donor subbands near the Fermi level. The co-doping give rise to the reduction of band gap in semiconducting (10, 0) tube and, furthermore, introduces the band gap to the metallic (5, 5) tube.

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